If a system has a gap, then the Ef (:FER) is set at the top of the
valence band maximum. Since there is for sure a gap in NaCl, whatever
is the used potential, then I don't understand your statement about
unmodified BJ. The value of :FER in case.scf should be equal to
the valence band maximum (grep for :BAN00008: in case.scf). If not
there is something wrong in your calculations.

F. Tran

On Thu, 14 Jan 2016, delamora wrote:

WIEN2k users,

        I am trying the mBJ potential and the Unmodified BJ potential, so I 
took NaCl as an example, so I get for the gap;

without BJ:      5eV

mBJ:                 8.2eV, and Ef is at the bottom of the gap

Unmodified BJ: 6eV, Ef is not at the bottom of the gap

        With these 3 very different values which one is the best; mBJ or 
Unmodified BJ?

        I suppose that the Unmodified BJ is still a potential and cannot be 
used when Ef is not in the gap.


I am using WIEN2k 14.2

Wien mailing list

Reply via email to